Use of graph theoretic parameters in risk assessment of chemicals

Subhash C Basak, S. Bertelsen, G. D. Grunwald

Research output: Contribution to journalArticle

44 Scopus citations

Abstract

In many instances, of risk assessment, one has to estimate the potential risk of chemicals using limited experimental data, or no empirical data at all. In such cases, the use of non-empirical parameters, which can be calculated directly from structure, is a viable option for the risk assessor. Graph invariants have been used in predicting properties of congeneric sets of chemicals and determining structural similarity/dissimilarity of molecules. In this paper we have used (a) topological parameters in predicting mutagenicity of a diverse set of 520 chemicals and (b) graph theoretic parameters in quantifying structural similarity for a selection of analogs. The results of these analyses are presented along with a critical discussion of the utility and limitations of these methods.

Original languageEnglish (US)
Pages (from-to)239-250
Number of pages12
JournalToxicology Letters
Volume79
Issue number1-3
DOIs
StatePublished - Sep 1995

Keywords

  • Atom pairs
  • Graph invariant
  • Molecular similarity
  • Mutagenicity
  • Risk assessment
  • Topological indices

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